Information card for entry 7001828

Structure parameters

• Formula: C37 H23 F4 Ir N2 O2
• Calculated formula: C37 H23 F4 Ir N2 O2
• SMILES: [Ir]123(OC(=CC(c4ccccc4)=[O]3)c3ccccc3)([n]3c(cccc3)c3c(F)cc(F)cc23)[n]2ccccc2c2c1cc(F)cc2F
• Title of publication: Polymorphism-induced dual phosphorescent emission from solid-state iridium(III) complex
• Authors of publication: Shin, Chang Hwan; Huh, Jung Oh; Lee, Min Hyung; Do, Youngkyu
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 33
• Pages of publication: 6476 - 6479
• a: 11.745 ± 0.002 Å
• b: 16.325 ± 0.003 Å
• c: 17.965 ± 0.004 Å
• α: 113.67 ± 0.03°
• β: 107.93 ± 0.03°
• γ: 94.38 ± 0.03°
• Cell volume: 2921.5 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.2075
• Weighted residual factors for all reflections included in the refinement: 0.209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.74999 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No